# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:46:27 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 92X  92X  1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione  ligand  53  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92X
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 92X  C10  C  CR6   0  -0.012   1.8295  -0.5524  -1.3150
 92X  C13  C  CR16  0  -0.365   0.3524  -2.4114  -1.7320
 92X  C15  C  CR66  0  -0.148  -0.4987  -0.3734  -0.7447
 92X  C21  C  CR6   0   0.283  -4.0040   0.3863   0.2618
 92X  C22  C  CR6   0   0.722  -3.0621  -1.6205  -0.6370
 92X  C26  C  CR16  0  -0.247  -4.7583   1.1209  -0.6374
 92X  C28  C  CR16  0  -0.231  -6.2139   1.7774   1.1480
 92X  C1   C  CH2   0  -0.548   6.4152   0.9422   0.3807
 92X  C2   C  CH2   0  -0.470   5.7899   1.1006   1.7541
 92X  C3   C  CH2   0  -0.568   4.8707  -0.0740   2.0366
 92X  C4   C  C     0   0.382   3.7877  -0.2260   0.9942
 92X  C5   C  C     0  -0.354   4.1283   0.1602  -0.3813
 92X  C6   C  C     0   0.462   5.3913   0.6772  -0.6667
 92X  O7   O  OH1   0  -0.561   5.7630   0.9529  -1.8760
 92X  C8   C  C     0   0.361   3.2163  -0.0297  -1.4897
 92X  O11  O  O     0  -0.475   3.5763   0.1890  -2.6563
 92X  C12  C  CR16  0  -0.248   1.5991  -1.8332  -1.8002
 92X  C14  C  CR66  0   0.444  -0.7126  -1.6878  -1.1978
 92X  C16  C  CR6   0   0.110   0.7872   0.2072  -0.7948
 92X  C18  C  CR6   0   0.571  -1.6480   0.3687  -0.2234
 92X  N19  N  NR6   0  -0.702  -2.8544  -0.3181  -0.2216
 92X  O20  O  O     0  -0.427  -1.6244   1.5061   0.1963
 92X  O23  O  O     0  -0.473  -4.1638  -2.1228  -0.5608
 92X  N24  N  NR6   0  -0.619  -1.9668  -2.2737  -1.1257
 92X  C25  C  CH3   0  -0.563  -2.1406  -3.6434  -1.5885
 92X  C27  C  CR16  0  -0.286  -5.8711   1.8209  -0.1956
 92X  C29  C  CR16  0  -0.324  -5.4466   1.0394   2.0387
 92X  C30  C  CR6   0   0.099  -4.3265   0.3282   1.6155
 92X  C31  C  CH3   0  -0.736  -3.5120  -0.4790   2.5811
 92X  H1   H  HCR6  0   0.297   0.2252  -3.4150  -2.1051
 92X  H2   H  HCH3  0   0.261   0.4611   2.3388  -0.8503
 92X  H3   H  HCH3  0   0.258   0.8553   1.7188   0.7395
 92X  H4   H  HCH3  0   0.241   2.1081   1.8750  -0.4772
 92X  H5   H  HCR6  0   0.262  -4.4730   1.1448  -1.6816
 92X  H6   H  HCR6  0   0.260  -7.0795   2.3193   1.5063
 92X  H7   H  HCH2  0   0.291   6.9966   1.8196   0.0928
 92X  H8   H  HCH2  0   0.291   7.1093   0.0935   0.3777
 92X  H9   H  HCH2  0   0.265   6.5712   1.1612   2.5110
 92X  H10  H  HCH2  0   0.248   5.2284   2.0368   1.7992
 92X  H11  H  HCH2  0   0.271   5.4527  -1.0037   2.0392
 92X  H12  H  HCH2  0   0.273   4.3996   0.0057   3.0166
 92X  H13  H  HOH1  0   0.494   4.9949   0.6946  -2.4850
 92X  H14  H  HCR6  0   0.275   2.4137  -2.4055  -2.2257
 92X  H15  H  HCH3  0   0.289  -3.1680  -3.9468  -1.4340
 92X  H16  H  HCH3  0   0.263  -1.9135  -3.7211  -2.6507
 92X  H17  H  HCH3  0   0.263  -1.4922  -4.3192  -1.0332
 92X  H18  H  HCR6  0   0.261  -6.4619   2.3965  -0.8954
 92X  H19  H  HCR6  0   0.254  -5.7210   1.0137   3.0862
 92X  H20  H  HCH3  0   0.252  -3.6086  -1.5484   2.3846
 92X  H21  H  HCH3  0   0.249  -2.4510  -0.2337   2.5284
 92X  H22  H  HCH3  0   0.256  -3.8399  -0.3037   3.6043
 92X  C17  C  CH3   0  -0.732   1.0662   1.6052  -0.3221
 92X  O9   O  O     0  -0.415   2.7022  -0.6850   1.2948

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 92X  C1   C2   single    1.517  0.020  1.517
 92X  C1   C6   single    1.489  0.020  1.489
 92X  C2   C3   single    1.518  0.020  1.518
 92X  C3   C4   single    1.511  0.020  1.511
 92X  C6   O7   single    1.295  0.020  1.295
 92X  C6   C5   double    1.394  0.020  1.394
 92X  C4   C5   single    1.469  0.020  1.469
 92X  C4   O9   double    1.216  0.020  1.216
 92X  C31  C30  single    1.499  0.020  1.499
 92X  C5   C8   single    1.448  0.020  1.448
 92X  C29  C30  aromatic  1.393  0.020  1.393
 92X  C29  C28  aromatic  1.388  0.020  1.388
 92X  C17  C16  single    1.502  0.020  1.502
 92X  C30  C21  aromatic  1.393  0.020  1.393
 92X  O20  C18  double    1.213  0.020  1.213
 92X  C28  C27  aromatic  1.387  0.020  1.387
 92X  C8   C10  single    1.492  0.020  1.492
 92X  C8   O11  double    1.240  0.020  1.240
 92X  C16  C10  aromatic  1.391  0.020  1.391
 92X  C16  C15  aromatic  1.412  0.020  1.412
 92X  C18  C15  single    1.464  0.020  1.464
 92X  C18  N19  single    1.388  0.020  1.388
 92X  C21  N19  single    1.432  0.020  1.432
 92X  C21  C26  aromatic  1.385  0.020  1.385
 92X  C27  C26  aromatic  1.387  0.020  1.387
 92X  C10  C12  aromatic  1.389  0.020  1.389
 92X  C15  C14  aromatic  1.407  0.020  1.407
 92X  N19  C22  single    1.383  0.020  1.383
 92X  C12  C13  aromatic  1.376  0.020  1.376
 92X  C14  C13  aromatic  1.394  0.020  1.394
 92X  C14  N24  single    1.386  0.020  1.386
 92X  C22  N24  single    1.366  0.020  1.366
 92X  C22  O23  double    1.213  0.020  1.213
 92X  N24  C25  single    1.456  0.020  1.456
 92X  C13  H1   single    0.930  0.020  1.080
 92X  C17  H2   single    0.970  0.020  1.090
 92X  C17  H3   single    0.970  0.020  1.090
 92X  C17  H4   single    0.970  0.020  1.090
 92X  C26  H5   single    0.930  0.020  1.080
 92X  C28  H6   single    0.930  0.020  1.080
 92X  C1   H7   single    0.970  0.020  1.090
 92X  C1   H8   single    0.970  0.020  1.090
 92X  C2   H9   single    0.970  0.020  1.090
 92X  C2   H10  single    0.970  0.020  1.090
 92X  C3   H11  single    0.970  0.020  1.090
 92X  C3   H12  single    0.970  0.020  1.090
 92X  O7   H13  single    0.850  0.020  0.980
 92X  C12  H14  single    0.930  0.020  1.080
 92X  C25  H15  single    0.970  0.020  1.090
 92X  C25  H16  single    0.970  0.020  1.090
 92X  C25  H17  single    0.970  0.020  1.090
 92X  C27  H18  single    0.930  0.020  1.080
 92X  C29  H19  single    0.930  0.020  1.080
 92X  C31  H20  single    0.970  0.020  1.090
 92X  C31  H21  single    0.970  0.020  1.090
 92X  C31  H22  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 92X  C16  C10  C12  120.67  3.000
 92X  C12  C10  C8   115.86  3.000
 92X  C16  C10  C8   123.30  3.000
 92X  H1   C13  C14  121.71  3.000
 92X  H1   C13  C12  118.74  3.000
 92X  C14  C13  C12  119.55  3.000
 92X  C18  C15  C16  121.28  3.000
 92X  C18  C15  C14  117.96  3.000
 92X  C16  C15  C14  120.76  3.000
 92X  C30  C21  N19  119.56  3.000
 92X  N19  C21  C26  118.62  3.000
 92X  C30  C21  C26  121.81  3.000
 92X  N24  C22  O23  123.55  3.000
 92X  O23  C22  N19  120.50  3.000
 92X  N24  C22  N19  115.95  3.000
 92X  H5   C26  C27  120.50  3.000
 92X  H5   C26  C21  119.63  3.000
 92X  C27  C26  C21  119.87  3.000
 92X  H6   C28  C29  119.72  3.000
 92X  H6   C28  C27  120.17  3.000
 92X  C29  C28  C27  120.10  3.000
 92X  H8   C1   H7   106.52  3.000
 92X  H8   C1   C6   107.20  3.000
 92X  H7   C1   C6   108.91  3.000
 92X  H8   C1   C2   110.13  3.000
 92X  H7   C1   C2   111.99  3.000
 92X  C6   C1   C2   111.84  3.000
 92X  H10  C2   H9   106.99  3.000
 92X  H10  C2   C3   110.12  3.000
 92X  H9   C2   C3   110.37  3.000
 92X  H10  C2   C1   109.79  3.000
 92X  H9   C2   C1   109.82  3.000
 92X  C3   C2   C1   109.71  3.000
 92X  H12  C3   H11  106.80  3.000
 92X  H12  C3   C4   108.53  3.000
 92X  H11  C3   C4   107.27  3.000
 92X  H12  C3   C2   111.86  3.000
 92X  H11  C3   C2   109.57  3.000
 92X  C4   C3   C2   112.55  3.000
 92X  O9   C4   C5   122.52  3.000
 92X  O9   C4   C3   120.48  3.000
 92X  C5   C4   C3   116.97  3.000
 92X  C8   C5   C6   117.55  3.000
 92X  C8   C5   C4   122.44  3.000
 92X  C6   C5   C4   119.95  3.000
 92X  O7   C6   C5   122.02  3.000
 92X  C5   C6   C1   123.03  3.000
 92X  O7   C6   C1   114.95  3.000
 92X  H13  O7   C6   106.82  3.000
 92X  O11  C8   C5   120.93  3.000
 92X  O11  C8   C10  116.21  3.000
 92X  C5   C8   C10  122.80  3.000
 92X  H14  C12  C13  118.63  3.000
 92X  H14  C12  C10  120.00  3.000
 92X  C13  C12  C10  121.36  3.000
 92X  N24  C14  C15  121.05  3.000
 92X  N24  C14  C13  119.46  3.000
 92X  C15  C14  C13  119.49  3.000
 92X  C17  C16  C15  122.74  3.000
 92X  C15  C16  C10  118.12  3.000
 92X  C17  C16  C10  119.14  3.000
 92X  O20  C18  N19  118.72  3.000
 92X  N19  C18  C15  115.59  3.000
 92X  O20  C18  C15  125.69  3.000
 92X  C18  N19  C22  126.59  3.000
 92X  C22  N19  C21  116.36  3.000
 92X  C18  N19  C21  117.04  3.000
 92X  C25  N24  C14  119.28  3.000
 92X  C25  N24  C22  117.90  3.000
 92X  C14  N24  C22  122.83  3.000
 92X  H17  C25  H16  109.21  3.000
 92X  H17  C25  H15  108.57  3.000
 92X  H16  C25  H15  108.49  3.000
 92X  H17  C25  N24  110.53  3.000
 92X  H16  C25  N24  110.62  3.000
 92X  H15  C25  N24  109.37  3.000
 92X  H18  C27  C28  120.55  3.000
 92X  H18  C27  C26  120.05  3.000
 92X  C28  C27  C26  119.40  3.000
 92X  H19  C29  C30  119.05  3.000
 92X  H19  C29  C28  119.55  3.000
 92X  C30  C29  C28  121.40  3.000
 92X  C31  C30  C29  121.07  3.000
 92X  C29  C30  C21  117.41  3.000
 92X  C31  C30  C21  121.51  3.000
 92X  H22  C31  H21  107.60  3.000
 92X  H22  C31  H20  107.48  3.000
 92X  H21  C31  H20  107.33  3.000
 92X  H22  C31  C30  110.80  3.000
 92X  H21  C31  C30  112.11  3.000
 92X  H20  C31  C30  111.32  3.000
 92X  H4   C17  H3   107.40  3.000
 92X  H4   C17  H2   107.24  3.000
 92X  H3   C17  H2   107.19  3.000
 92X  H4   C17  C16  111.34  3.000
 92X  H3   C17  C16  111.60  3.000
 92X  H2   C17  C16  111.81  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 92X  CONST_01  C14  C15  C16  C10    0.00   0.0  0
 92X  CONST_02  C14  C13  C12  C10    0.00   0.0  0
 92X  CONST_03  C16  C10  C12  C13    0.00   0.0  0
 92X  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 92X  CONST_05  C12  C10  C16  C15    0.00   0.0  0
 92X  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 92X  CONST_07  C28  C29  C30  C21    0.00   0.0  0
 92X  CONST_08  C28  C27  C26  C21    0.00   0.0  0
 92X  CONST_09  C29  C30  C21  C26    0.00   0.0  0
 92X  CONST_10  C29  C28  C27  C26    0.00   0.0  0
 92X  CONST_11  C30  C29  C28  C27    0.00   0.0  0
 92X  CONST_12  C30  C21  C26  C27    0.00   0.0  0
 92X  CONST_13  C29  C30  C21  N19  180.00   0.0  0
 92X  CONST_14  C27  C26  C21  N19  180.00   0.0  0
 92X  CONST_15  N24  C22  N19  C21  180.00   0.0  0
 92X  CONST_16  N19  C22  N24  C14    0.00   0.0  0
 92X  CONST_17  N24  C22  N19  C18    0.00   0.0  0
 92X  CONST_18  C8   C10  C12  C13  180.00   0.0  0
 92X  CONST_19  C8   C10  C16  C15  180.00   0.0  0
 92X  CONST_20  C12  C10  C16  C17  180.00   0.0  0
 92X  CONST_21  C18  C15  C16  C17    0.00   0.0  0
 92X  CONST_22  C14  C15  C16  C17  180.00   0.0  0
 92X  CONST_23  C31  C30  C21  C26  180.00   0.0  0
 92X  CONST_24  C31  C30  C29  C28  180.00   0.0  0
 92X  CONST_25  C31  C30  C21  N19    0.00   0.0  0
 92X  CONST_26  O23  C22  N19  C21    0.00   0.0  0
 92X  CONST_27  O23  C22  N24  C14  180.00   0.0  0
 92X  CONST_28  O23  C22  N19  C18  180.00   0.0  0
 92X  CONST_29  C25  N24  C22  N19  180.00   0.0  0
 92X  CONST_30  H1   C13  C12  C10  180.00   0.0  0
 92X  CONST_31  H19  C29  C30  C21  180.00   0.0  0
 92X  CONST_32  H18  C27  C26  C21  180.00   0.0  0
 92X  CONST_33  H6   C28  C27  C26  180.00   0.0  0
 92X  CONST_34  H5   C26  C27  C28  180.00   0.0  0
 92X  CONST_35  H14  C12  C13  C14  180.00   0.0  0
 92X  CONST_36  C25  N24  C22  O23    0.00   0.0  0
 92X  Var_01    C30  C21  N19  C22   89.92  30.0  2
 92X  Var_02    C4   C3   C2   C1   -57.36  30.0  1
 92X  Var_03    C4   C5   C6   C1    -3.77  30.0  1
 92X  Var_04    C5   C6   C1   C2   -21.78  30.0  1
 92X  Var_05    C5   C4   C3   C2    32.78  30.0  1
 92X  Var_06    C6   C1   C2   C3    51.09  30.0  1
 92X  Var_07    C6   C5   C4   C3    -1.84  30.0  1
 92X  Var_08    C16  C10  C8   C5    74.88  30.0  2
 92X  Var_09    H2   C17  C16  C10  121.41  30.0  2
 92X  Var_10    H20  C31  C30  C21  -67.52  30.0  2
 92X  Var_11    H15  C25  N24  C22   -1.65  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 92X  plan-1  C3   0.020
 92X  plan-1  C4   0.020
 92X  plan-1  C5   0.020
 92X  plan-1  O9   0.020
 92X  plan-2  C21  0.020
 92X  plan-2  C26  0.020
 92X  plan-2  C28  0.020
 92X  plan-2  N19  0.020
 92X  plan-2  C27  0.020
 92X  plan-2  C29  0.020
 92X  plan-2  C30  0.020
 92X  plan-2  C31  0.020
 92X  plan-2  H5   0.020
 92X  plan-2  H6   0.020
 92X  plan-2  H18  0.020
 92X  plan-2  H19  0.020
 92X  plan-3  C10  0.020
 92X  plan-3  C13  0.020
 92X  plan-3  C15  0.020
 92X  plan-3  C21  0.020
 92X  plan-3  C22  0.020
 92X  plan-3  C8   0.020
 92X  plan-3  C12  0.020
 92X  plan-3  C14  0.020
 92X  plan-3  C16  0.020
 92X  plan-3  C18  0.020
 92X  plan-3  N19  0.020
 92X  plan-3  O20  0.020
 92X  plan-3  O23  0.020
 92X  plan-3  N24  0.020
 92X  plan-3  C25  0.020
 92X  plan-3  H1   0.020
 92X  plan-3  H14  0.020
 92X  plan-3  C17  0.020
 92X  plan-4  C10  0.020
 92X  plan-4  C5   0.020
 92X  plan-4  C8   0.020
 92X  plan-4  O11  0.020

